3-[2-methoxy-6-[4-oxo-4-[3-[[6-[(2E)-2-[[2-(trioxidanylsulfanyl)phenyl]methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propylamino]butoxy]phenyl]propanoic acid

C30H35N5O9S — CID 22089134

About 3-[2-methoxy-6-[4-oxo-4-[3-[[6-[(2E)-2-[[2-(trioxidanylsulfanyl)phenyl]methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propylamino]butoxy]phenyl]propanoic acid

3-[2-methoxy-6-[4-oxo-4-[3-[[6-[(2E)-2-[[2-(trioxidanylsulfanyl)phenyl]methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propylamino]butoxy]phenyl]propanoic acid (PubChem CID 22089134) has the molecular formula C30H35N5O9S and a molecular weight of 641.70 g/mol. Its IUPAC name is 3-[2-methoxy-6-[4-oxo-4-[3-[[6-[(2E)-2-[[2-(trioxidanylsulfanyl)phenyl]methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propylamino]butoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-methoxy-6-[4-oxo-4-[3-[[6-[(2E)-2-[[2-(trioxidanylsulfanyl)phenyl]methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propylamino]butoxy]phenyl]propanoic acid
• PubChem CID: 22089134
• Molecular Formula: C30H35N5O9S
• Molecular Weight: 641.70 g/mol
• Exact Mass: 641.22
• IUPAC Name: 3-[2-methoxy-6-[4-oxo-4-[3-[[6-[(2E)-2-[[2-(trioxidanylsulfanyl)phenyl]methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propylamino]butoxy]phenyl]propanoic acid
• SMILES: COc1cccc(OCCCC(=O)NCCCNC(=O)c2ccc(N/N=C/c3ccccc3SOOO)nc2)c1CCC(=O)O
• InChI: InChI=1S/C30H35N5O9S/c1-41-24-8-4-9-25(23(24)13-15-29(37)38)42-18-5-11-28(36)31-16-6-17-32-30(39)22-12-14-27(33-19-22)35-34-20-21-7-2-3-10-26(21)45-44-43-40/h2-4,7-10,12,14,19-20,40H,5-6,11,13,15-18H2,1H3,(H,31,36)(H,32,39)(H,33,35)(H,37,38)/b34-20+
• InChIKey: QPLNLELVOISAPV-QXUDOOCXSA-N
• XLogP: 4.08
• TPSA: 189.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.70
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-6-[4-oxo-4-[3-[[6-[(2E)-2-[[2-(trioxidanylsulfanyl)phenyl]methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propylamino]butoxy]phenyl]propanoic acid?

The IUPAC name of 3-[2-methoxy-6-[4-oxo-4-[3-[[6-[(2E)-2-[[2-(trioxidanylsulfanyl)phenyl]methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propylamino]butoxy]phenyl]propanoic acid (CID 22089134) is 3-[2-methoxy-6-[4-oxo-4-[3-[[6-[(2E)-2-[[2-(trioxidanylsulfanyl)phenyl]methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propylamino]butoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-[2-methoxy-6-[4-oxo-4-[3-[[6-[(2E)-2-[[2-(trioxidanylsulfanyl)phenyl]methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propylamino]butoxy]phenyl]propanoic acid?

The canonical SMILES for 3-[2-methoxy-6-[4-oxo-4-[3-[[6-[(2E)-2-[[2-(trioxidanylsulfanyl)phenyl]methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propylamino]butoxy]phenyl]propanoic acid is COc1cccc(OCCCC(=O)NCCCNC(=O)c2ccc(N/N=C/c3ccccc3SOOO)nc2)c1CCC(=O)O.

What is the InChIKey of 3-[2-methoxy-6-[4-oxo-4-[3-[[6-[(2E)-2-[[2-(trioxidanylsulfanyl)phenyl]methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propylamino]butoxy]phenyl]propanoic acid?

The InChIKey is QPLNLELVOISAPV-QXUDOOCXSA-N. The full InChI is InChI=1S/C30H35N5O9S/c1-41-24-8-4-9-25(23(24)13-15-29(37)38)42-18-5-11-28(36)31-16-6-17-32-30(39)22-12-14-27(33-19-22)35-34-20-21-7-2-3-10-26(21)45-44-43-40/h2-4,7-10,12,14,19-20,40H,5-6,11,13,15-18H2,1H3,(H,31,36)(H,32,39)(H,33,35)(H,37,38)/b34-20+.

What are the key properties of 3-[2-methoxy-6-[4-oxo-4-[3-[[6-[(2E)-2-[[2-(trioxidanylsulfanyl)phenyl]methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propylamino]butoxy]phenyl]propanoic acid?

3-[2-methoxy-6-[4-oxo-4-[3-[[6-[(2E)-2-[[2-(trioxidanylsulfanyl)phenyl]methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propylamino]butoxy]phenyl]propanoic acid has a molecular weight of 641.70 g/mol, XLogP of 4.08, 20 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-methoxy-6-[4-oxo-4-[3-[[6-[(2E)-2-[[2-(trioxidanylsulfanyl)phenyl]methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propylamino]butoxy]phenyl]propanoic acid is sourced from PubChem (CID 22089134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).